.. |
Makefile
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Variables read in module pres_ai_mod have been added to input_parameters:
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2006-12-12 15:35:11 +00:00 |
adjef.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
atoms_type.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
berryion.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
bessel.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
bforceion.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
brillouin.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
cg.f90
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- removed the spin dimension from wave function in fpmd routines.
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2006-07-17 09:15:34 +00:00 |
cg_sub.f90
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More miscellanous cleanup from Axel:
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2006-12-12 11:02:09 +00:00 |
cglib.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
chargedensity.f90
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- task groups, clean ups and bugs fix
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2006-12-17 23:11:16 +00:00 |
chargemix.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
chi2.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
compute_fes_grads.f90
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Few improvments of image parallelization algorithm for NEB and SMD (both potential
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2006-12-11 14:51:54 +00:00 |
compute_scf.f90
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More miscellanous cleanup from Axel:
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2006-12-12 11:02:09 +00:00 |
cp_autopilot.f90
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More miscellanous cleanup from Axel:
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2006-12-12 11:02:09 +00:00 |
cp_emass.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
cp_fpmd.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
cp_interfaces.f90
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More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
cp_restart.f90
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- Change in the restart layout!
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2006-10-19 16:58:32 +00:00 |
cp_version.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
cplib.f90
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- Task Groups parallelization strategy for CP
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2006-12-16 17:27:33 +00:00 |
cplib_meta.f90
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- Task Groups parallelization strategy for CP
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2006-12-16 17:27:33 +00:00 |
cpr.f90
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |
cpr_mod.f90
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- cleanups of unused features/source lines/modules
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2006-06-01 10:51:33 +00:00 |
cprstart.f90
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- Task Groups parallelization strategy for CP
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2006-12-16 17:27:33 +00:00 |
cprsub.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
dealloc.f90
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |
dforceb.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
diis.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
efermi.f90
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variable entrospin is correctely assigned
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2006-03-08 16:50:57 +00:00 |
efield.f90
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Unused variables removed
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2006-10-03 23:47:00 +00:00 |
eigs0.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
electrons.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
emptystates.f90
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- again projections on atomic states.
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2006-08-29 09:40:12 +00:00 |
ensemble_dft.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
entropy.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
environment.f90
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- Cray XD1 workaround for large communication
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2006-05-03 14:19:57 +00:00 |
exch_corr.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
fft.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
fftdrv.f90
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- task groups, clean ups and bugs fix
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2006-12-17 23:11:16 +00:00 |
forceconv.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
forces.f90
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- other fix in task groups, loops count when number of states
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2006-12-17 23:32:38 +00:00 |
fpmdpp.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
fromscra.f90
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- Task Groups parallelization strategy for CP
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2006-12-16 17:27:33 +00:00 |
geninv.f90
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More cleanup from Axel:
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2006-12-11 10:19:53 +00:00 |
gradrho.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
greenf.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
gtable.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
guess.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
indices.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
init.f90
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- Task Groups parallelization strategy for CP
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2006-12-16 17:27:33 +00:00 |
init_run.f90
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |
inner_loop.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
input.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
ions.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
ions_positions.f90
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Clean-up of routines used for meta-dynamics and for the calculation of
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2006-09-12 18:28:57 +00:00 |
ksstates.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
main.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
main_loops.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
mainvar.f90
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These modifications are added to enable the computation of the "quantum
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2006-11-20 20:09:00 +00:00 |
make.depend
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |
metaxc.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
modules.f90
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |
move_electrons.f90
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- Task Groups parallelization strategy for CP
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2006-12-16 17:27:33 +00:00 |
nl.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
nl_base.f90
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |
nlcc.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
optical.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
ortho.f90
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- ortho rewritten to use distributed matrixes in the iteration cycle.
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2006-10-16 20:50:48 +00:00 |
ortho_base.f90
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |
para.f90
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- confusing scradir substituted everywhere with outdir,
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2006-08-12 12:27:56 +00:00 |
path_routines.f90
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Some cleanup of unit conversion variables (more to come):
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2006-06-16 10:10:53 +00:00 |
periodic.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
phasefactor.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
polarization.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
potentials.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
pres_ai_mod.f90
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Variables read in module pres_ai_mod have been added to input_parameters:
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2006-12-12 15:35:11 +00:00 |
print_out.f90
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More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
problem_size.f90
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- empty states calculation implemented also for CP
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2006-06-22 10:05:15 +00:00 |
pseudo_base.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
pseudopot.f90
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- same eletronic occupations array between FPMD/CPV
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2006-08-03 17:47:35 +00:00 |
pseudopot_sub.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
qmatrixd.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
qqberry.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
read_pseudo.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
redis.f90
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Misc cleanud and removal of old/obsolete/mysterious preprocessing
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2006-01-24 15:54:22 +00:00 |
restart.f90
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More cleanup from Axel:
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2006-12-02 17:58:50 +00:00 |
restart_sub.f90
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- Task Groups parallelization strategy for CP
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2006-12-16 17:27:33 +00:00 |
runcg.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
runcg_ion.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
runcp.f90
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- task groups, clean ups and bugs fix
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2006-12-17 23:11:16 +00:00 |
rundiis.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
runsd.f90
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- cleanup, module cell_module substituted by cell_base + interfaces
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2006-10-06 17:21:32 +00:00 |
smcp.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
smd.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
smd_modules.f90
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- bug fix, SM dynamics was crashing under some combination of input
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2006-03-30 19:43:51 +00:00 |
smlam.f90
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- static arrays dimensioned with natx removed
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2006-03-24 18:51:06 +00:00 |
spharmonic.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
spline.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
stop_run.f90
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Cleanup of NEB code. Climbing image implemented also for the string method.
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2006-04-21 03:44:20 +00:00 |
stress.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
turbo.f90
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- group communicator variable substituted with intra_image_comm,
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2006-03-23 09:19:43 +00:00 |
util.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
vanderwaals.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
vol_clu.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
wannier.f90
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- added new version of wannier cp code, contributed by Young-Su Lee
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2006-11-09 23:07:52 +00:00 |
wannier_base.f90
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Wannier functions were not printed when requested. Cleanup of wannier related
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2006-03-28 04:02:36 +00:00 |
wave.f90
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- more subroutines taken out from modules
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2006-08-11 08:29:52 +00:00 |
wave_types.f90
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Some cleanup of unit conversion variables (more to come):
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2006-06-16 10:10:53 +00:00 |
waveinit.f90
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- more CP/FPMD merging
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2005-09-15 16:51:35 +00:00 |
wf.f90
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More patches from Axel:
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2006-12-14 08:53:47 +00:00 |
wrapper.f90
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- LDA plus U added to CP 3.2,
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2006-12-15 17:58:58 +00:00 |